Materials Data on CrCuH18Br5N6 by Materials Project

doi:10.17188/1200092

Title: Materials Data on CrCuH18Br5N6 by Materials Project

Dataset
Other Related Research

Abstract

Cr(NH3)6CuBr5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two Cr(NH3)6 clusters and thirty-two CuBr5 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each CuBr5 cluster, Cu2+ is bonded in a trigonal bipyramidal geometry to five Br1- atoms. There are two shorter (2.47 Å) and three longer (2.58 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom.

Publication Date:: 2014-02-19

Other Number(s):: mp-24429

DOE Contract Number:: AC02-05CH11231

Research Org.:: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:: The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE; Br-Cr-Cu-H-N; CrCuH18Br5N6; crystal structure

OSTI Identifier:: 1200092

DOI:: https://doi.org/10.17188/1200092

Citation Formats


                    Materials Data on CrCuH18Br5N6 by Materials Project.  United States: N. p., 2014. 
        Web.  doi:10.17188/1200092.

Copy to clipboard


                    Materials Data on CrCuH18Br5N6 by Materials Project.  United States.  doi:https://doi.org/10.17188/1200092

Copy to clipboard


                    2014.  
"Materials Data on CrCuH18Br5N6 by Materials Project".  United States.  doi:https://doi.org/10.17188/1200092.  https://www.osti.gov/servlets/purl/1200092. Pub date:Wed Feb 19 04:00:00 UTC 2014

Copy to clipboard


                    
@article{osti_1200092,

  title        = {Materials Data on CrCuH18Br5N6 by Materials Project},

  
  abstractNote = {Cr(NH3)6CuBr5 is Halite, Rock Salt structured and crystallizes in the cubic Fd-3c space group. The structure is zero-dimensional and consists of thirty-two Cr(NH3)6 clusters and thirty-two CuBr5 clusters. In each Cr(NH3)6 cluster, Cr3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cr–N bond lengths are 2.10 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In each CuBr5 cluster, Cu2+ is bonded in a trigonal bipyramidal geometry to five Br1- atoms. There are two shorter (2.47 Å) and three longer (2.58 Å) Cu–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Cu2+ atom.},

  doi          = {10.17188/1200092},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2014},

  month        = {2}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1200092

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Be by Materials Project

Dataset

Be is beta Np structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Be is bonded in a 11-coordinate geometry to eleven equivalent Be atoms. There are a spread of Be–Be bond distances ranging from 2.14–2.28 Å.
Materials Data on As by Materials Project

Dataset

As is alpha Po structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. As is bonded to six equivalent As atoms to form a mixture of edge and corner-sharing AsAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All As–As bond lengths are 2.74 Å.
Materials Data on As by Materials Project

Dataset

As is alpha As structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three As sheets oriented in the (0, 0, 1) direction. As is bonded in a 3-coordinate geometry to three equivalent As atoms. All As–As bond lengths are 2.56 Å.
Materials Data on Be by Materials Project

Dataset

Be is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Be atoms. All Be–Be bond lengths are 2.17 Å.
Materials Data on NO by Materials Project

Dataset

NO is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitroxyl molecules. N is bonded in a single-bond geometry to one O atom. The N–O bond length is 1.17 Å. O is bonded in a single-bond geometry to one N atom.

Similar Records